Molecule

ID:39604

General Information
Structure
Molecular Formula
C₁₇H₁₆N₄O₃S
Molecular Mass
356.39894
Exact Mass
356.09431139
Charge
0
InChI
InChI=1S/C17H16N4O3S/c1-20-15(18-19-17(20)25-11-14(22)23)13-8-5-9-21(16(13)24)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,22,23)
InChIKey
JBGIBZTUKMVLRJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc(n1C)c1cccn(c1=O)Cc1ccccc1
Isomeric Smiles
c1(c2c(=O)n(ccc2)Cc2ccccc2)n(c(nn1)SCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.389105
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.46596733
LogD (pH = 7.4)
-1.77177
Log P
1.6345147
Molar Refractivity
98.016
Polarizability
36.039574
Polar Surface Area
88.32
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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